(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

C22H31N5O — CID 24792088

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1
InChIInChI=1S/C22H31N5O/c1-14(2)16-7-9-17(10-8-16)24-18-6-5-11-27(13-18)21(28)20-12-19(15(3)4)25-22(23)26-20/h7-10,12,14-15,18,24H,5-6,11,13H2,1-4H3,(H2,23,25,26)
InChIKeyOJEQWKFMLDPLDB-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.02
Rot. Bonds5

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (PubChem CID 24792088) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
PubChem CID24792088
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1
InChIInChI=1S/C22H31N5O/c1-14(2)16-7-9-17(10-8-16)24-18-6-5-11-27(13-18)21(28)20-12-19(15(3)4)25-22(23)26-20/h7-10,12,14-15,18,24H,5-6,11,13H2,1-4H3,(H2,23,25,26)
InChIKeyOJEQWKFMLDPLDB-UHFFFAOYSA-N
XLogP4.02
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (CID 24792088) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The InChIKey is OJEQWKFMLDPLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-14(2)16-7-9-17(10-8-16)24-18-6-5-11-27(13-18)21(28)20-12-19(15(3)4)25-22(23)26-20/h7-10,12,14-15,18,24H,5-6,11,13H2,1-4H3,(H2,23,25,26).
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 24792088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).